3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-fluoroquinolin-4-ol

• ChemBase编号: 758966
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C20H21FN4O2/c1-2-24-10-7-22-19(24)13-5-8-25(9-6-13)20(27)16-12-23-17-4-3-14(21)11-15(17)18(16)26/h3-4,7,10-13H,2,5-6,8-9H2,1H3,(H,23,26)
• InChIKey: PWJBJNJMMYEFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-fluoroquinolin-4-ol
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-fluoroquinolin-4-ol
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.889234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0861993
• LogD (pH = 7.4): 2.7020624
• Log P: 2.7728105
• 摩尔折射率: 99.8854 cm^3
• 极化性: 38.533924 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3